(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid

C12H21NO3 — CID 119360684

IUPAC(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCC1CCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-8(2)11(12(15)16)13-10(14)7-6-9-4-3-5-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKeyZIFGGWJBEBBLHC-NSHDSACASA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds6

About (2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid

(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid (PubChem CID 119360684) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
PubChem CID119360684
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCC1CCC1)C(=O)O
InChIInChI=1S/C12H21NO3/c1-8(2)11(12(15)16)13-10(14)7-6-9-4-3-5-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKeyZIFGGWJBEBBLHC-NSHDSACASA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
2-(3-cyclobutylpropanoylamino)-3-methylpentanoic acid
CID 120520784
(2S)-3-methyl-2-[3-(1-methylpiperidin-4-yl)propanoylamino]butanoic acid
CID 110837593
(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
CID 103790464
3-(3-cyclobutylpropanoylamino)butanoic acid
CID 119347962
(2R)-3-methyl-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 79010668
(2S)-2-(3-cyclohexylpropanoylamino)-3,3-dimethylbutanoic acid
CID 61143658
2-[[4-(cyclopropylamino)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 82042242
(3S)-3-(3-cyclopentylpropanoylamino)butanoic acid
CID 93262756
butyl 2-(3-cyclopentylpropanoylamino)-3-methylbutanoate
CID 91696236
(2S)-2-(3-cyclohexylpropanoylamino)-4-methylpentanoic acid
CID 10539933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid (CID 119360684) is (2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCC1CCC1)C(=O)O.
What is the InChIKey of (2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid?
The InChIKey is ZIFGGWJBEBBLHC-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)11(12(15)16)13-10(14)7-6-9-4-3-5-9/h8-9,11H,3-7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid?
(2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-cyclobutylpropanoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 119360684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).